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Nitrovin hydrochloride
Nitrovin hydrochloride ID: API-45529
CAS:2315-20-0
Supplier:APIchem

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SMILES:o1c(/C=C/C(=N/N=C(N)N)/C=C/c2oc([N+](=O)[O-])cc2)ccc1[N+](=O)[O-]	ChemMol.com
FORMULA: C14H12N6O6
MASS: 360.2817
EXACT MASS: 360.0818321
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    7.0233     0.0000 
   O   3    2.6767     9.3870     0.0000 
   O   4    9.3870     2.6766    11.5261     0.0000 
   O   5    2.0886     9.0978     1.7320    11.4751     0.0000 
   O   6    9.0978     2.0886    11.4751     1.7321    11.1641     0.0000 
   N   7    1.7820     8.7104     0.9999    10.9682     1.0000    10.7961 
   N   8    8.7104     1.7820    10.9682     1.0000    10.7960     1.0000 
   N   9    3.6779     3.6779     6.2983     6.2983     5.6417     5.6417 
   N  10    4.6586     3.0883     7.2933     5.7643     6.5815     4.8967 
   N  11    6.0880     3.5687     8.7633     6.0720     7.8383     4.7713 
   N  12    4.6797     4.6798     7.3370     7.3371     6.2532     6.2532 
   C  13    1.0000     6.1233     3.3317     8.4257     3.0608     8.2085 
   C  14    6.1232     1.0000     8.4256     3.3318     8.2084     3.0609 
   C  15    1.7820     5.2445     4.3155     7.6518     3.8543     7.3163 
   C  16    5.2445     1.7820     7.6519     4.3155     7.3163     3.8543 
   C  17    1.6181     6.3703     3.0608     8.4658     3.3318     8.4525 
   C  18    6.3703     1.6180     8.4658     3.0608     8.4525     3.3318 
   C  19    3.5129     3.5129     5.9655     5.9655     5.5850     5.5850 
   C  20    2.6767     4.3966     5.0064     6.7103     4.7650     6.4840 
   C  21    4.3965     2.6767     6.7103     5.0064     6.4840     4.7650 
   C  22    1.0000     7.7282     1.7320     9.9687     1.7320     9.8157 
   C  23    7.7282     1.0000     9.9688     1.7320     9.8157     1.7320 
   C  24    1.6181     7.3702     2.0886     9.4452     2.6767     9.4525 
   C  25    7.3703     1.6180     9.4452     2.0885     9.4525     2.6766 
   C  26    5.0881     3.7047     7.7636     6.3490     6.8522     5.2550 
   H  27    1.9172     5.2920     4.5737     7.8004     3.8749     7.3272 
   H  28    5.2920     1.9172     7.8004     4.5737     7.3272     3.8748 
   H  29    2.2160     6.0334     3.5404     8.0134     3.9407     8.0985 
   H  30    6.0334     2.2160     8.0134     3.5404     8.0985     3.9407 
   H  31    2.8379     4.4965     4.9151     6.6424     4.8923     6.5781 
   H  32    4.4964     2.8379     6.6424     4.9151     6.5781     4.8924 
   H  33    2.2160     7.7559     1.9696     9.7232     2.9537     9.8254 
   H  34    7.7560     2.2160     9.7233     1.9695     9.8255     2.9537 
   H  35    6.4252     4.1177     9.1000     6.5486     8.0819     5.1618 
   H  36    6.4158     3.0481     9.0782     5.4871     8.2420     4.1554 
   H  37    5.1107     5.1108     7.7361     7.7362     6.5560     6.5560 
   H  38    4.0737     4.9130     6.7240     7.5888     5.6343     6.6131 

              N   7      N   8      N   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8   10.3506     0.0000 
   N   9    5.4574     5.4573     0.0000 
   N  10    6.4405     4.8529     1.0000     0.0000 
   N  11    7.8510     5.0777     2.6457     1.7320     0.0000 
   N  12    6.3805     6.3805     2.0000     1.7321     1.7320     0.0000 
   C  13    2.5876     7.7768     3.0000     4.0000     5.5678     4.3589 
   C  14    7.7768     2.5876     3.0000     2.6457     3.6056     4.3589 
   C  15    3.5202     6.9460     2.0000     3.0000     4.5825     3.4641 
   C  16    6.9460     3.5201     2.0000     1.7320     3.0000     3.4641 
   C  17    2.5876     7.9147     3.6779     4.6586     6.3140     5.2445 
   C  18    7.9147     2.5876     3.6779     3.5128     4.5981     5.2445 
   C  19    5.2268     5.2268     1.0000     1.7320     3.4641     3.0000 
   C  20    4.3155     6.0458     1.7320     2.6458     4.3589     3.6055 
   C  21    6.0458     4.3155     1.7321     2.0000     3.6056     3.6056 
   C  22    1.0000     9.3566     4.5663     5.5614     7.0483     5.6742 
   C  23    9.3567     1.0000     4.5663     4.0554     4.5513     5.6742 
   C  24    1.7821     8.9091     4.5663     5.5614     7.1702     5.9717 
   C  25    8.9091     1.7820     4.5663     4.2635     5.0902     5.9717 
   C  26    6.8515     5.3865     1.7321     1.0000     0.9999     1.0000 
   H  27    3.6991     7.0383     1.7732     2.7431     4.2029     2.9435 
   H  28    7.0384     3.6991     1.7732     1.2346     2.3800     2.9435 
   H  29    3.1609     7.5100     3.6730     4.6134     6.3162     5.3970 
   H  30    7.5101     3.1609     3.6729     3.6765     4.9358     5.3970 
   H  31    4.3267     6.0538     2.2901     3.1408     4.8708     4.2100 
   H  32    6.0538     4.3267     2.2900     2.6200     4.2100     4.2100 
   H  33    1.9763     9.2369     5.1140     6.1020     7.7364     6.5748 
   H  34    9.2371     1.9763     5.1140     4.8590     5.7101     6.5749 
   H  35    8.1639     5.5492     3.1407     2.2900     0.6199     1.8397 
   H  36    8.1931     4.4895     2.8292     1.8397     0.6201     2.2901 
   H  37    6.7618     6.7619     2.6200     2.2901     1.8397     0.6200 
   H  38    5.7640     6.6587     1.7732     1.8397     2.2900     0.6200 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.1962     0.0000 
   C  15    1.0000     4.3589     0.0000 
   C  16    4.3589     1.0000     3.4641     0.0000 
   C  17    1.0000     5.3932     1.7821     4.6797     0.0000 
   C  18    5.3932     1.0000     4.6797     1.7821     5.4052     0.0000 
   C  19    2.6458     2.6457     1.7320     1.7320     3.0883     3.0883 
   C  20    1.7320     3.4641     0.9999     2.6458     2.0886     3.7047 
   C  21    3.4641     1.7320     2.6457     1.0001     3.7046     2.0886 
   C  22    1.6180     6.7871     2.5876     5.9717     1.6180     6.9147 
   C  23    6.7872     1.6181     5.9717     2.5876     6.9148     1.6181 
   C  24    1.6180     6.3929     2.5876     5.6742     1.0000     6.3867 
   C  25    6.3930     1.6180     5.6742     2.5876     6.3868     1.0000 
   C  26    4.5826     3.4641     3.6056     2.6457     5.3565     4.3965 
   H  27    1.4158     4.4726     0.6199     3.5191     2.3266     4.9129 
   H  28    4.4727     1.4158     3.5191     0.6199     4.9130     2.3266 
   H  29    1.4538     5.0410     1.9763     4.4089     0.6200     4.9619 
   H  30    5.0410     1.4537     4.4088     1.9763     4.9619     0.6200 
   H  31    1.8397     3.5191     1.4158     2.8292     1.8744     3.5882 
   H  32    3.5192     1.8397     2.8292     1.4158     3.5882     1.8744 
   H  33    2.2160     6.7663     3.1609     6.1024     1.4537     6.6805 
   H  34    6.7664     2.2160     6.1025     3.1610     6.6806     1.4537 
   H  35    5.9769     4.2100     5.0104     3.6199     6.7693     5.2057 
   H  36    5.8193     3.2069     4.8212     2.7430     6.4982     4.2069 
   H  37    4.8708     4.8708     4.0130     4.0130     5.7847     5.7847 
   H  38    3.7980     4.4726     2.9435     3.5191     4.7117     5.2919 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    1.0000     1.7321     0.0000 
   C  22    4.2636     3.3317     5.0580     0.0000 
   C  23    4.2636     5.0580     3.3318     8.3615     0.0000 
   C  24    4.0554     3.0608     4.7031     1.0000     7.9091     0.0000 
   C  25    4.0554     4.7032     3.0608     7.9091     0.9999     7.3616 
   C  26    2.6458     3.4641     3.0001     6.0499     4.7031     6.1915 
   H  27    1.8396     1.4157     2.8292     2.8491     6.0895     3.0317 
   H  28    1.8397     2.8292     1.4158     6.0895     2.8491     5.8900 
   H  29    2.9448     1.9696     3.4125     2.2160     6.5117     1.4537 
   H  30    2.9448     3.4126     1.9696     6.5117     2.2160     5.9263 
   H  31    1.4158     0.6200     1.8397     3.3268     5.0548     2.8743 
   H  32    1.4158     1.8397     0.6199     5.0547     3.3269     4.5839 
   H  33    4.5404     3.5404     5.1145     1.4538     8.2392     0.6200 
   H  34    4.5405     5.1147     3.5405     8.2392     1.4537     7.6348 
   H  35    4.0129     4.8707     4.2100     7.4040     5.0848     7.5912 
   H  36    3.5191     4.4726     3.4849     7.3508     4.0113     7.3955 
   H  37    3.6200     4.2100     4.2101     6.1105     6.1106     6.4712 
   H  38    2.7430     3.2069     3.4849     5.0708     5.8900     5.4016 

              C  25      C  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    5.0580     0.0000 
   H  27    5.8900     3.2070     0.0000 
   H  28    3.0317     2.0699     3.4641     0.0000 
   H  29    5.9263     5.3947     2.5803     4.7106     0.0000 
   H  30    1.4537     4.6191     4.7106     2.5802     4.4838     0.0000 
   H  31    4.5840     4.0131     1.9436     3.1269     1.5862     3.2066 
   H  32    2.8744     3.6200     3.1269     1.9436     3.2066     1.5863 
   H  33    7.6347     6.7655     3.6317     6.3590     1.7288     6.1853 
   H  34    0.6200     5.6699     6.3591     3.6317     6.1853     1.7289 
   H  35    5.6679     1.4157     4.5825     3.0000     6.8092     5.5528 
   H  36    4.6137     1.4158     4.5048     2.1385     6.4423     4.5994 
   H  37    6.4712     1.4158     3.4641     3.4642     5.9666     5.9666 
   H  38    6.0895     1.4158     2.3903     3.0713     4.9052     5.3736 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.7320     0.0000 
   H  33    3.2750     4.9345     0.0000 
   H  34    4.9346     3.2751     7.8659     0.0000 
   H  35    5.4053     4.8184     8.1713     6.2866     0.0000 
   H  36    4.9340     4.0601     7.9406     5.2305     1.0739     0.0000 
   H  37    4.8185     4.8185     7.0814     7.0815     1.7321     2.4523 
   H  38    3.8242     4.0601     6.0102     6.6761     2.4521     2.8059 

              H  37      H  38
              ----------------------
   H  37    0.0000 
   H  38    1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.4007850089
   O   2   -0.4007850089
   O   3   -0.5734749507
   O   4   -0.5734749507
   O   5    0.0446423088
   O   6    0.0446423088
   N   7    0.1186087443
   N   8    0.1186087443
   N   9   -0.0712879613
   N  10    0.0446861608
   N  11   -0.2874110837
   N  12   -0.2874110837
   C  13    0.1350707525
   C  14    0.1350707525
   C  15   -0.0170155179
   C  16   -0.0170155179
   C  17   -0.0093429797
   C  18   -0.0093429797
   C  19    0.1027387075
   C  20   -0.0297624734
   C  21   -0.0297624734
   C  22    0.4379717330
   C  23    0.4379717330
   C  24    0.0594269292
   C  25    0.0594269292
   C  26    0.4041256248
   H  27    0.0654883585
   H  28    0.0654883585
   H  29    0.0657450281
   H  30    0.0657450281
   H  31    0.0640818877
   H  32    0.0640818877
   H  33    0.0721966020
   H  34    0.0721966020
   H  35    0.2547142023
   H  36    0.2547142023
   H  37    0.2547142023
   H  38    0.2547142023


BOND ANGLES
  13    1   22  Car   O2  Car    107.997
  14    2   23  Car   O2  Car    108.002
   3    7    5   O-  Ntr   O2    120.001
   3    7   22   O-  Ntr  Car    120.001
   5    7   22   O2  Ntr  Car    119.998
   4    8    6   O-  Ntr   O2    120.002
   4    8   23   O-  Ntr  Car    119.995
   6    8   23   O2  Ntr  Car    120.003
  10    9   19  Ng+   N2   C2    119.998
   9   10   26   N2  Ng+   C+    119.997
  26   11   35   C+  Ng+   HC    120.001
  26   11   36   C+  Ng+   HC    120.000
  35   11   36   HC  Ng+   HC    119.999
  26   12   37   C+  Ng+   HC    119.998
  26   12   38   C+  Ng+   HC    120.001
  37   12   38   HC  Ng+   HC    120.001
   1   13   15   O2  Car   C2    126.000
   1   13   17   O2  Car  Car    108.003
  15   13   17   C2  Car  Car    125.997
   2   14   16   O2  Car   C2    125.997
   2   14   18   O2  Car  Car    107.997
  16   14   18   C2  Car  Car    126.006
  13   15   20  Car   C2   C2    120.001
  13   15   27  Car   C2   HC    119.999
  20   15   27   C2   C2   HC    120.000
  14   16   21  Car   C2   C2    119.992
  14   16   28  Car   C2   HC    120.004
  21   16   28   C2   C2   HC    120.004
  13   17   24  Car  Car  Car    107.998
  13   17   29  Car  Car   HC    126.004
  24   17   29  Car  Car   HC    125.997
  14   18   25  Car  Car  Car    107.998
  14   18   30  Car  Car   HC    126.000
  25   18   30  Car  Car   HC    126.002
   9   19   20   N2   C2   C2    119.998
   9   19   21   N2   C2   C2    120.005
  20   19   21   C2   C2   C2    119.997
  15   20   19   C2   C2   C2    120.001
  15   20   31   C2   C2   HC    120.002
  19   20   31   C2   C2   HC    119.997
  16   21   19   C2   C2   C2    119.992
  16   21   32   C2   C2   HC    120.004
  19   21   32   C2   C2   HC    120.004
   1   22    7   O2  Car  Ntr    126.000
   1   22   24   O2  Car  Car    108.003
   7   22   24  Ntr  Car  Car    125.997
   2   23    8   O2  Car  Ntr    125.999
   2   23   25   O2  Car  Car    107.999
   8   23   25  Ntr  Car  Car    126.002
  17   24   22  Car  Car  Car    107.998
  17   24   33  Car  Car   HC    125.997
  22   24   33  Car  Car   HC    126.004
  18   25   23  Car  Car  Car    108.004
  18   25   34  Car  Car   HC    125.995
  23   25   34  Car  Car   HC    126.001
  10   26   11  Ng+   C+  Ng+    119.999
  10   26   12  Ng+   C+  Ng+    119.998
  11   26   12  Ng+   C+  Ng+    120.003


TORSION ANGLES
  22    1   13   15    179.974
  22    1   13   17      0.026
  13    1   22    7    179.974
  13    1   22   24      0.026
  23    2   14   16    179.974
  23    2   14   18      0.026
  14    2   23    8    179.974
  14    2   23   25      0.026
   3    7   22    1    179.974
   3    7   22   24      0.026
   5    7   22    1      0.026
   5    7   22   24    179.974
   4    8   23    2    179.974
   4    8   23   25      0.026
   6    8   23    2      0.026
   6    8   23   25    179.974
  19    9   10   26    179.974
  10    9   19   20    179.974
  10    9   19   21      0.026
   9   10   26   11    179.974
   9   10   26   12      0.026
  35   11   26   10    179.974
  35   11   26   12      0.026
  36   11   26   10      0.026
  36   11   26   12    179.974
  37   12   26   10    179.974
  37   12   26   11      0.026
  38   12   26   10      0.026
  38   12   26   11    179.974
   1   13   15   20    179.974
   1   13   15   27      0.026
  17   13   15   20      0.026
  17   13   15   27    179.974
   1   13   17   24      0.026
   1   13   17   29    179.974
  15   13   17   24    179.974
  15   13   17   29      0.026
   2   14   16   21    179.974
   2   14   16   28      0.026
  18   14   16   21      0.026
  18   14   16   28    179.974
   2   14   18   25      0.026
   2   14   18   30    179.974
  16   14   18   25    179.974
  16   14   18   30      0.026
  13   15   20   19    179.974
  13   15   20   31      0.026
  27   15   20   19      0.026
  27   15   20   31    179.974
  14   16   21   19    179.974
  14   16   21   32      0.026
  28   16   21   19      0.026
  28   16   21   32    179.974
  13   17   24   22      0.026
  13   17   24   33    179.974
  29   17   24   22    179.974
  29   17   24   33      0.026
  14   18   25   23      0.026
  14   18   25   34    179.974
  30   18   25   23    179.974
  30   18   25   34      0.026
   9   19   20   15      0.026
   9   19   20   31    179.974
  21   19   20   15    179.974
  21   19   20   31      0.026
   9   19   21   16      0.026
   9   19   21   32    179.974
  20   19   21   16    179.974
  20   19   21   32      0.026
   1   22   24   17      0.026
   1   22   24   33    179.974
   7   22   24   17    179.974
   7   22   24   33      0.026
   2   23   25   18      0.026
   2   23   25   34    179.974
   8   23   25   18    179.974
   8   23   25   34      0.026